(Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal

C12H8F3NO — CID 23240219

IUPAC(Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal
SMILESO=C/C=C(/c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C12H8F3NO/c13-12(14,15)10(5-6-17)9-7-16-11-4-2-1-3-8(9)11/h1-7,16H/b10-5-
InChIKeyKKHPEQMTQDZGAZ-YHYXMXQVSA-N
MW239.20 g/mol
LogP3.31
Rot. Bonds2

About (Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal

(Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal (PubChem CID 23240219) has the molecular formula C12H8F3NO and a molecular weight of 239.20 g/mol. Its IUPAC name is (Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal
PubChem CID23240219
Molecular FormulaC12H8F3NO
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Name(Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal
SMILESO=C/C=C(/c1c[nH]c2ccccc12)C(F)(F)F
InChIInChI=1S/C12H8F3NO/c13-12(14,15)10(5-6-17)9-7-16-11-4-2-1-3-8(9)11/h1-7,16H/b10-5-
InChIKeyKKHPEQMTQDZGAZ-YHYXMXQVSA-N
XLogP3.31
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal?
The IUPAC name of (Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal (CID 23240219) is (Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal.
What is the SMILES notation for (Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal?
The canonical SMILES for (Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal is O=C/C=C(/c1c[nH]c2ccccc12)C(F)(F)F.
What is the InChIKey of (Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal?
The InChIKey is KKHPEQMTQDZGAZ-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H8F3NO/c13-12(14,15)10(5-6-17)9-7-16-11-4-2-1-3-8(9)11/h1-7,16H/b10-5-.
What are the key properties of (Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal?
(Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal has a molecular weight of 239.20 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,4-trifluoro-3-(1H-indol-3-yl)but-2-enal is sourced from PubChem (CID 23240219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).